ethyl 2-[3-(4-fluoro-3-nitrophenyl)propyl]-5-(4-methoxy-3-propan-2-yloxyphenyl)-3-oxopentanoate

C26H32FNO7 — CID 11799229

IUPACethyl 2-[3-(4-fluoro-3-nitrophenyl)propyl]-5-(4-methoxy-3-propan-2-yloxyphenyl)-3-oxopentanoate
SMILESCCOC(=O)C(CCCc1ccc(F)c([N+](=O)[O-])c1)C(=O)CCc1ccc(OC)c(OC(C)C)c1
InChIInChI=1S/C26H32FNO7/c1-5-34-26(30)20(8-6-7-18-9-12-21(27)22(15-18)28(31)32)23(29)13-10-19-11-14-24(33-4)25(16-19)35-17(2)3/h9,11-12,14-17,20H,5-8,10,13H2,1-4H3
InChIKeyPXZNPELBTKPDDH-UHFFFAOYSA-N
MW489.54 g/mol
LogP5.23
Rot. Bonds14

About ethyl 2-[3-(4-fluoro-3-nitrophenyl)propyl]-5-(4-methoxy-3-propan-2-yloxyphenyl)-3-oxopentanoate

ethyl 2-[3-(4-fluoro-3-nitrophenyl)propyl]-5-(4-methoxy-3-propan-2-yloxyphenyl)-3-oxopentanoate (PubChem CID 11799229) has the molecular formula C26H32FNO7 and a molecular weight of 489.54 g/mol. Its IUPAC name is ethyl 2-[3-(4-fluoro-3-nitrophenyl)propyl]-5-(4-methoxy-3-propan-2-yloxyphenyl)-3-oxopentanoate.

Molecular Properties

Compound Nameethyl 2-[3-(4-fluoro-3-nitrophenyl)propyl]-5-(4-methoxy-3-propan-2-yloxyphenyl)-3-oxopentanoate
PubChem CID11799229
Molecular FormulaC26H32FNO7
Molecular Weight489.54 g/mol
Exact Mass489.22
IUPAC Nameethyl 2-[3-(4-fluoro-3-nitrophenyl)propyl]-5-(4-methoxy-3-propan-2-yloxyphenyl)-3-oxopentanoate
SMILESCCOC(=O)C(CCCc1ccc(F)c([N+](=O)[O-])c1)C(=O)CCc1ccc(OC)c(OC(C)C)c1
InChIInChI=1S/C26H32FNO7/c1-5-34-26(30)20(8-6-7-18-9-12-21(27)22(15-18)28(31)32)23(29)13-10-19-11-14-24(33-4)25(16-19)35-17(2)3/h9,11-12,14-17,20H,5-8,10,13H2,1-4H3
InChIKeyPXZNPELBTKPDDH-UHFFFAOYSA-N
XLogP5.23
TPSA104.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.54
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(4-fluoro-3-nitrophenyl)-7-(4-methoxy-3-propan-2-yloxyphenyl)heptan-3-ol
CID 10550008
4-(4-methoxy-3-propan-2-yloxyphenyl)-2-oxobutanoic acid
CID 82185777
2-methoxy-4-(4-methylpentyl)-1-nitrobenzene
CID 160677686
diethyl 2-[2-(4-methoxy-3-nitrophenyl)-2-oxoethyl]propanedioate
CID 102243694
1-methoxy-4-(6-methylheptyl)-2-nitrobenzene
CID 154397159
1-(3,4-dimethoxyphenyl)-4-methylpentan-3-one
CID 64503586
(3,4-dimethoxyphenyl)-(4-fluoro-3-nitrophenyl)methanone
CID 142658241
ethyl 2-[5-(2-aminoethyl)-2-methoxyphenoxy]butanoate
CID 64660568
1-(4-methoxy-3-nitrophenyl)-4,4-dimethylpentan-3-one
CID 43370340
ethyl 2-(4-ethyl-2-nitrophenoxy)-2-fluoroacetate
CID 79356770
2-[5-(2-aminoethyl)-2-methoxyphenoxy]propanamide
CID 54930549
ethyl 5-(3,4-dimethoxyphenyl)pentanoate
CID 15833333

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(4-fluoro-3-nitrophenyl)propyl]-5-(4-methoxy-3-propan-2-yloxyphenyl)-3-oxopentanoate?
The IUPAC name of ethyl 2-[3-(4-fluoro-3-nitrophenyl)propyl]-5-(4-methoxy-3-propan-2-yloxyphenyl)-3-oxopentanoate (CID 11799229) is ethyl 2-[3-(4-fluoro-3-nitrophenyl)propyl]-5-(4-methoxy-3-propan-2-yloxyphenyl)-3-oxopentanoate.
What is the SMILES notation for ethyl 2-[3-(4-fluoro-3-nitrophenyl)propyl]-5-(4-methoxy-3-propan-2-yloxyphenyl)-3-oxopentanoate?
The canonical SMILES for ethyl 2-[3-(4-fluoro-3-nitrophenyl)propyl]-5-(4-methoxy-3-propan-2-yloxyphenyl)-3-oxopentanoate is CCOC(=O)C(CCCc1ccc(F)c([N+](=O)[O-])c1)C(=O)CCc1ccc(OC)c(OC(C)C)c1.
What is the InChIKey of ethyl 2-[3-(4-fluoro-3-nitrophenyl)propyl]-5-(4-methoxy-3-propan-2-yloxyphenyl)-3-oxopentanoate?
The InChIKey is PXZNPELBTKPDDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32FNO7/c1-5-34-26(30)20(8-6-7-18-9-12-21(27)22(15-18)28(31)32)23(29)13-10-19-11-14-24(33-4)25(16-19)35-17(2)3/h9,11-12,14-17,20H,5-8,10,13H2,1-4H3.
What are the key properties of ethyl 2-[3-(4-fluoro-3-nitrophenyl)propyl]-5-(4-methoxy-3-propan-2-yloxyphenyl)-3-oxopentanoate?
ethyl 2-[3-(4-fluoro-3-nitrophenyl)propyl]-5-(4-methoxy-3-propan-2-yloxyphenyl)-3-oxopentanoate has a molecular weight of 489.54 g/mol, XLogP of 5.23, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(4-fluoro-3-nitrophenyl)propyl]-5-(4-methoxy-3-propan-2-yloxyphenyl)-3-oxopentanoate is sourced from PubChem (CID 11799229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).